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	hartrees
Energy at 0K	-556.214177
Energy at 298.15K	-556.224776
Nuclear repulsion energy	235.312063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3029	17.12
2	A	3073	3022	18.50
3	A	3057	3006	34.83
4	A	3044	2994	29.16
5	A	2999	2949	26.76
6	A	2985	2935	19.06
7	A	2981	2931	14.62
8	A	2976	2927	22.98
9	A	2954	2905	23.90
10	A	2595	2552	20.24
11	A	1490	1466	5.51
12	A	1478	1453	6.87
13	A	1477	1452	4.69
14	A	1473	1448	8.27
15	A	1459	1435	1.08
16	A	1388	1365	11.16
17	A	1385	1362	0.50
18	A	1347	1325	1.52
19	A	1298	1277	12.43
20	A	1276	1255	1.61
21	A	1246	1225	3.86
22	A	1157	1138	1.48
23	A	1105	1087	4.54
24	A	1096	1078	9.63
25	A	1025	1008	0.24
26	A	986	970	9.11
27	A	954	938	4.39
28	A	857	843	6.07
29	A	836	822	4.97
30	A	773	761	8.72
31	A	590	580	5.30
32	A	446	439	0.48
33	A	369	363	0.89
34	A	323	318	1.48
35	A	253	248	0.26
36	A	230	226	1.21
37	A	215	211	2.33
38	A	195	192	17.73
39	A	115	113	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.982	-1.218	-0.006
H2	1.196	-0.999	1.322
C3	1.216	1.574	-0.013
H4	1.408	1.617	1.075
H5	0.799	2.552	-0.316
C6	0.234	0.448	-0.349
H7	0.083	0.413	-1.445
C8	-1.132	0.642	0.333
H9	-1.459	1.680	0.125
H10	-0.993	0.581	1.430
C11	-2.222	-0.335	-0.115
H12	-2.408	-0.251	-1.201
H13	-1.929	-1.377	0.095
H14	-3.173	-0.131	0.405
H15	2.182	1.432	-0.523

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3626	2.8025	3.0637	3.7877	1.8586	2.3539	2.8366	3.7920	3.0339	3.3258	3.7232	2.9180	4.3152	2.9542
H2	1.3626		2.8990	2.6359	3.9310	2.4104	3.2995	3.0150	3.9573	2.7021	3.7668	4.4627	3.3787	4.5480	3.2068
C3	2.8025	2.8990		1.1050	1.1057	1.5318	2.1641	2.5505	2.6807	2.8196	3.9343	4.2286	4.3150	4.7274	1.1014
H4	3.0637	2.6359	1.1050		1.7836	2.1840	3.0906	2.8201	3.0207	2.6388	4.2897	4.8198	4.5891	4.9484	1.7851
H5	3.7877	3.9310	1.1057	1.7836		2.1789	2.5221	2.7930	2.4601	3.1854	4.1836	4.3504	4.8013	4.8471	1.7918
C6	1.8586	2.4104	1.5318	2.1840	2.1789		1.1070	1.5391	2.1467	2.1653	2.5884	2.8630	2.8651	3.5371	2.1889
H7	2.3539	3.2995	2.1641	3.0906	2.5221	1.1070		2.1656	2.5390	3.0746	2.7643	2.5899	3.1028	3.7842	2.5081
C8	2.8366	3.0150	2.5505	2.8201	2.7930	1.5391	2.1656		1.1086	1.1078	1.5306	2.1859	2.1835	2.1833	3.5127
H9	3.7920	3.9573	2.6807	3.0207	2.4601	2.1467	2.5390	1.1086		1.7691	2.1684	2.5275	3.0936	2.5093	3.7060
H10	3.0339	2.7021	2.8196	2.6388	3.1854	2.1653	3.0746	1.1078	1.7691		2.1769	3.1015	2.5484	2.5121	3.8235
C11	3.3258	3.7668	3.9343	4.2897	4.1836	2.5884	2.7643	1.5306	2.1684	2.1769		1.1049	1.1026	1.1032	4.7623
H12	3.7232	4.4627	4.2286	4.8198	4.3504	2.8630	2.5899	2.1859	2.5275	3.1015	1.1049		1.7828	1.7828	4.9354
H13	2.9180	3.3787	4.3150	4.5891	4.8013	2.8651	3.1028	2.1835	3.0936	2.5484	1.1026	1.7828		1.7879	5.0172
H14	4.3152	4.5480	4.7274	4.9484	4.8471	3.5371	3.7842	2.1833	2.5093	2.5121	1.1032	1.7828	1.7879		5.6547
H15	2.9542	3.2068	1.1014	1.7851	1.7918	2.1889	2.5081	3.5127	3.7060	3.8235	4.7623	4.9354	5.0172	5.6547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.133	S1	C6	H7	102.078
S1	C6	C8	112.867	H2	S1	C6	95.656
C3	C6	H7	109.134	C3	C6	C8	112.307
H4	C3	H5	107.571	H4	C3	C6	110.804
H4	C3	H15	108.012	H5	C3	C6	110.361
H5	C3	H15	108.557	C6	C3	H15	111.411
C6	C8	H9	107.225	C6	C8	H10	108.690
C6	C8	C11	114.961	H7	C6	C8	108.757
C8	C11	H12	111.051	C8	C11	H13	110.996
C8	C11	H14	110.944	H9	C8	H10	105.923
H9	C8	C11	109.459	H10	C8	C11	110.164
H12	C11	H13	107.726	H12	C11	H14	107.683
H13	C11	H14	108.301

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	-0.098
2	H	0.102
3	C	-0.472
4	H	0.159
5	H	0.162
6	C	-0.268
7	H	0.185
8	C	-0.264
9	H	0.153
10	H	0.149
11	C	-0.487
12	H	0.155
13	H	0.186
14	H	0.157
15	H	0.180

	x	y	z	Total
	-0.602	1.642	0.549	1.833
CHELPG
AIM
ESP

	x	y	z
x	9.487	-0.455	0.195
y	-0.455	9.661	-0.141
z	0.195	-0.141	7.987

<r²>	190.069
(<r²>)^1/2	13.787

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)